AMS 2024.102 r122055 2024-06-07 2025-10-27T11:49:49.000 GEOMETRY OPTIMIZATION DFT PBE0 == Not Default == 232.943228 AuxInfo=1/0/N:1;3;2/rA:3nAuH0Cl0/rB:;;/rC:0,0,.1942;0,0,1.7748;0,0,-2.1691; Restricted Restricted DFT Restricted Restricted Point Charge Nuclei Frozen Orbital(s) Symmetry SymmetrizeTolerance 0.001 End System Atoms Au 0.00000000 0.00000000 0.00000000 H 0.00000000 0.00000000 1.60000000 Cl 0.00000000 0.00000000 -1.80000000 End Charge -1 End task GeometryOptimization GeometryOptimization Convergence Quality VeryGood End End Engine ADF Relativity Level Scalar End SpinPolarization 0 AddDiffuseFit True Basis PerAtomType Symbol Au Type QZ4P End Type TZ2P Core none End XC Hybrid PBE0 End Dependency bas 4e-3 End Integration accint 7 End Save TAPE10 TAPE21 SCF converge 1e-7 1e-7 iterations 1000 End Symmetry C(lin) EndEngine C(LIN) -1 SCF CONVERGED 232.943228 AuxInfo=1/0/N:1;3;2/rA:3nAuH0Cl0/rB:;;/rC:0,0,.1942;0,0,1.7748;0,0,-2.1691; 1427.15569900 282.66295300 1714.28129315 1 2 3 Au H Cl -0.01136869 -0.46257902 -0.52605229 0.01095893 -0.39454582 -0.61641311 -0.21338117 -0.26011370 -0.52650513 -6.992582 14.040334 -6.299476 -13.567834 0.000000 -12.819558 1 2 3 Au H Cl 0.16668639 -0.48970531 -0.67698108 0.00000000 -0.00000000 1.21738024 1.217380 5.91041725 -0.00000000 -0.00000000 5.91041725 0.00000000 -11.82083449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 1 2 3 4 5 6 7 1 2 3 4 5 6 7 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 2.00000000 2.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 -80770.188884 -14284.399444 -12341.400830 -3385.886824 -2820.487607 -2770.865584 -2218.274857 -740.813632 -554.778111 -331.272102 -254.543542 -191.030483 -108.609303 -82.374194 -59.041489 -16.332296 -6.585055 -3.348993 -2.164035 4.459926 4.750382 7.167002 8.994611 11.440992 12.589921 15.292327 17.154141 22.881637 24.668974 26.833092 33.149442 35.786416 40.019939 44.207743 59.760725 62.767073 74.546997 81.250006 86.742547 90.012972 100.213536 134.356784 144.457426 164.703741 220.527187 263.607700 403.206796 456.332800 488.729588 548.865323 551.562184 856.046710 1300.947723 1385.194162 2331.324732 2730.367568 3476.444835 3668.375010 5797.088004 8849.988344 9586.517545 10486.307981 23517.883674 30353.173316 46894.480230 65451.554914 92083.525177 180782.409911 298208.343946 458372.715815 902396.333724 1040768.684066 2483656.584163 2342967.175690 8344475.626683 2721139900.000001 -12341.394849 -2820.515152 -2218.279320 -554.759668 -331.236960 -190.950037 -82.348186 -58.606101 -4.277518 -2.459439 4.232027 7.890338 8.900047 14.222363 15.513690 21.197542 22.061834 27.533150 36.559217 41.141669 48.964937 58.094098 70.640814 75.199152 101.198093 129.649620 159.078190 253.465254 451.543187 473.849876 535.681202 843.513244 1294.515951 2311.655536 2712.424472 3658.856784 9555.479392 10472.314374 30332.407419 46838.447682 92051.577325 298170.510711 902380.098892 2342964.756262 -12341.394849 -2820.515152 -2218.279320 -554.759668 -331.236960 -190.950037 -82.348186 -58.606101 -4.277518 -2.459439 4.232027 7.890338 8.900047 14.222363 15.513690 21.197542 22.061834 27.533150 36.559217 41.141669 48.964937 58.094098 70.640814 75.199152 101.198093 129.649620 159.078190 253.465254 451.543187 473.849876 535.681202 843.513244 1294.515951 2311.655536 2712.424472 3658.856784 9555.479392 10472.314374 30332.407419 46838.447682 92051.577325 298170.510711 902380.098892 2342964.756262 -2218.308017 -331.246447 -82.301826 -3.227863 8.339683 13.978502 21.128921 23.716189 39.624779 43.619626 74.378599 83.128666 119.416035 251.206336 467.474917 840.672576 2302.134927 2708.403979 9548.730373 46826.285964 -2218.308017 -331.246447 -82.301826 -3.227863 8.339683 13.978502 21.128921 23.716189 39.624779 43.619626 74.378599 83.128666 119.416035 251.206336 467.474917 840.672576 2302.134927 2708.403979 9548.730373 46826.285964 -82.315047 15.055988 40.396619 41.437183 118.705184 466.975896 2301.455877 -82.315047 15.055988 40.396619 41.437183 118.705184 466.975896 2301.455877 SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA SIGMA PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:x PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y PI:y DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:x2-y2 DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy DELTA:xy PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:x3-3xy2 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 PHI:3x2y-y3 -0.47110986 -12.819558 -1 GEOMETRY CONVERGED SIGMA SIGMA SIGMA PI SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA PI PHI DELTA SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA PI SIGMA SIGMA SIGMA PI DELTA PI SIGMA SIGMA SIGMA DELTA PI PHI SIGMA PI SIGMA DELTA PI PI SIGMA DELTA SIGMA SIGMA PI SIGMA SIGMA PI DELTA SIGMA PHI PI PHI DELTA SIGMA PI PI SIGMA SIGMA PI DELTA SIGMA PI SIGMA DELTA SIGMA SIGMA SIGMA PI PHI DELTA PI SIGMA SIGMA PI SIGMA SIGMA DELTA PI SIGMA SIGMA PI SIGMA PHI DELTA PI SIGMA PI SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA PHI DELTA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA SIGMA DELTA PI SIGMA PI SIGMA SIGMA PI SIGMA DELTA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA PI SIGMA SIGMA SIGMA 1 2 3 1 4 2 5 6 1 3 7 8 9 4 10 2 5 11 12 6 13 14 7 1 3 15 8 16 17 9 18 4 10 19 11 20 21 22 12 5 13 23 24 25 6 14 2 26 15 27 7 16 17 28 8 29 30 18 31 32 19 9 33 3 20 4 10 34 21 22 35 36 23 11 37 24 38 12 39 40 41 25 5 13 26 42 43 27 44 45 14 28 46 47 29 48 6 15 30 49 31 50 51 16 32 52 33 53 54 7 17 34 55 18 35 56 57 36 58 59 60 19 37 61 38 62 63 39 64 20 40 65 66 41 67 68 42 69 70 43 71 72 44 74 73 75 2.00 2.00 2.00 4.00 2.00 4.00 2.00 2.00 4.00 4.00 2.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 2.00 4.00 2.00 2.00 4.00 4.00 4.00 2.00 4.00 2.00 2.00 4.00 2.00 4.00 4.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -80770.1459 -14284.3918 -12341.3943 -12341.3883 -3385.8850 -2820.5137 -2820.4861 -2770.8641 -2218.3068 -2218.2781 -2218.2737 -740.8132 -554.7778 -554.7594 -331.2719 -331.2463 -331.2368 -254.5434 -191.0304 -190.9499 -108.6092 -82.3742 -82.3481 -82.3150 -82.3018 -59.0415 -58.6061 -16.3323 -6.5851 -4.2775 -3.3490 -3.2279 -2.4594 -2.1640 4.2320 4.4599 4.7504 7.1670 7.8903 8.3397 8.9000 8.9946 11.4410 12.5899 13.9785 14.2224 15.0560 15.2923 15.5137 17.1541 21.1289 21.1975 22.0618 22.8816 23.7162 24.6690 26.8331 27.5331 33.1494 35.7864 36.5592 39.6248 40.0199 40.3966 41.1416 41.4372 43.6196 44.2077 48.9649 58.0941 59.7607 62.7670 70.6408 74.3786 74.5470 75.1991 81.2500 83.1286 86.7425 90.0129 100.2135 101.1980 118.7051 119.4160 129.6496 134.3567 144.4573 159.0781 164.7037 220.5271 251.2062 253.4651 263.6076 403.2066 451.5429 456.3326 466.9756 467.4747 473.8496 488.7293 535.6809 548.8650 551.5619 840.6721 843.5128 856.0463 1294.5153 1300.9470 1385.1934 2301.4547 2302.1337 2311.6543 2331.3235 2708.4025 2712.4230 2730.3661 3476.4430 3658.8548 3668.3731 5797.0849 8849.9836 9548.7253 9555.4743 9586.5124 10472.3088 10486.3024 23517.8712 30332.3913 30353.1572 46826.2611 46838.4228 46894.4553 65451.5201 92051.5284 92083.4762 180782.3137 298170.3521 298208.1853 458372.4720 902379.6189 902395.8537 1040768.1304 2342963.5099 2342965.9293 2483655.2630 8344471.1878 0.00006206705131 0.00017040962560 0.00019612008957 1 2 3 Au H Cl 0.1667 -0.4897 -0.6770 11.0577 1.4294 5.9822 24.1424 0.0536 11.6598 29.6154 0.0067 0.0275 14.0178 0.0000 0.0075